1-(3-chloro-5-fluorophenyl)-3-dimethoxyphosphanyl-5,5-difluoro-6,7-dihydro-4H-indol-4-ol

C16H16ClF3NO3P — CID 162383328

IUPAC1-(3-chloro-5-fluorophenyl)-3-dimethoxyphosphanyl-5,5-difluoro-6,7-dihydro-4H-indol-4-ol
SMILESCOP(OC)c1cn(-c2cc(F)cc(Cl)c2)c2c1C(O)C(F)(F)CC2
InChIInChI=1S/C16H16ClF3NO3P/c1-23-25(24-2)13-8-21(11-6-9(17)5-10(18)7-11)12-3-4-16(19,20)15(22)14(12)13/h5-8,15,22H,3-4H2,1-2H3
InChIKeySMHDDCHHWRRYQQ-UHFFFAOYSA-N
MW393.73 g/mol
LogP4.11
Rot. Bonds4

About 1-(3-chloro-5-fluorophenyl)-3-dimethoxyphosphanyl-5,5-difluoro-6,7-dihydro-4H-indol-4-ol

1-(3-chloro-5-fluorophenyl)-3-dimethoxyphosphanyl-5,5-difluoro-6,7-dihydro-4H-indol-4-ol (PubChem CID 162383328) has the molecular formula C16H16ClF3NO3P and a molecular weight of 393.73 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-3-dimethoxyphosphanyl-5,5-difluoro-6,7-dihydro-4H-indol-4-ol.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-3-dimethoxyphosphanyl-5,5-difluoro-6,7-dihydro-4H-indol-4-ol
PubChem CID162383328
Molecular FormulaC16H16ClF3NO3P
Molecular Weight393.73 g/mol
Exact Mass393.05
IUPAC Name1-(3-chloro-5-fluorophenyl)-3-dimethoxyphosphanyl-5,5-difluoro-6,7-dihydro-4H-indol-4-ol
SMILESCOP(OC)c1cn(-c2cc(F)cc(Cl)c2)c2c1C(O)C(F)(F)CC2
InChIInChI=1S/C16H16ClF3NO3P/c1-23-25(24-2)13-8-21(11-6-9(17)5-10(18)7-11)12-3-4-16(19,20)15(22)14(12)13/h5-8,15,22H,3-4H2,1-2H3
InChIKeySMHDDCHHWRRYQQ-UHFFFAOYSA-N
XLogP4.11
TPSA43.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.73
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-3-dimethoxyphosphanyl-5,5-difluoro-6,7-dihydro-4H-indol-4-ol?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-3-dimethoxyphosphanyl-5,5-difluoro-6,7-dihydro-4H-indol-4-ol (CID 162383328) is 1-(3-chloro-5-fluorophenyl)-3-dimethoxyphosphanyl-5,5-difluoro-6,7-dihydro-4H-indol-4-ol.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-3-dimethoxyphosphanyl-5,5-difluoro-6,7-dihydro-4H-indol-4-ol?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-3-dimethoxyphosphanyl-5,5-difluoro-6,7-dihydro-4H-indol-4-ol is COP(OC)c1cn(-c2cc(F)cc(Cl)c2)c2c1C(O)C(F)(F)CC2.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-3-dimethoxyphosphanyl-5,5-difluoro-6,7-dihydro-4H-indol-4-ol?
The InChIKey is SMHDDCHHWRRYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3NO3P/c1-23-25(24-2)13-8-21(11-6-9(17)5-10(18)7-11)12-3-4-16(19,20)15(22)14(12)13/h5-8,15,22H,3-4H2,1-2H3.
What are the key properties of 1-(3-chloro-5-fluorophenyl)-3-dimethoxyphosphanyl-5,5-difluoro-6,7-dihydro-4H-indol-4-ol?
1-(3-chloro-5-fluorophenyl)-3-dimethoxyphosphanyl-5,5-difluoro-6,7-dihydro-4H-indol-4-ol has a molecular weight of 393.73 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)-3-dimethoxyphosphanyl-5,5-difluoro-6,7-dihydro-4H-indol-4-ol is sourced from PubChem (CID 162383328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).